methyl 2-[[2-(4-chlorophenyl)azepane-1-carbonyl]amino]acetate

C16H21ClN2O3 — CID 50947815

IUPACmethyl 2-[[2-(4-chlorophenyl)azepane-1-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)N1CCCCCC1c1ccc(Cl)cc1
InChIInChI=1S/C16H21ClN2O3/c1-22-15(20)11-18-16(21)19-10-4-2-3-5-14(19)12-6-8-13(17)9-7-12/h6-9,14H,2-5,10-11H2,1H3,(H,18,21)
InChIKeyNDNRTSPCWOXWSR-UHFFFAOYSA-N
MW324.81 g/mol
LogP3.14
Rot. Bonds3

About methyl 2-[[2-(4-chlorophenyl)azepane-1-carbonyl]amino]acetate

methyl 2-[[2-(4-chlorophenyl)azepane-1-carbonyl]amino]acetate (PubChem CID 50947815) has the molecular formula C16H21ClN2O3 and a molecular weight of 324.81 g/mol. Its IUPAC name is methyl 2-[[2-(4-chlorophenyl)azepane-1-carbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-(4-chlorophenyl)azepane-1-carbonyl]amino]acetate
PubChem CID50947815
Molecular FormulaC16H21ClN2O3
Molecular Weight324.81 g/mol
Exact Mass324.12
IUPAC Namemethyl 2-[[2-(4-chlorophenyl)azepane-1-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)N1CCCCCC1c1ccc(Cl)cc1
InChIInChI=1S/C16H21ClN2O3/c1-22-15(20)11-18-16(21)19-10-4-2-3-5-14(19)12-6-8-13(17)9-7-12/h6-9,14H,2-5,10-11H2,1H3,(H,18,21)
InChIKeyNDNRTSPCWOXWSR-UHFFFAOYSA-N
XLogP3.14
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.81
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[[2-(2-chlorophenyl)azepane-1-carbonyl]amino]acetate
CID 50945778
1-[2-(4-chlorophenyl)azepan-1-yl]-2-(cyclopropylmethylamino)ethanone
CID 119792739
(2R)-N-(cyclopropylmethyl)-2-(4-methoxyphenyl)azepane-1-carboxamide
CID 94051830
N-(cyclopropylmethyl)-2-(4-methoxyphenyl)azepane-1-carboxamide
CID 75415422
(2R)-2-(4-chlorophenyl)-N-(3,4-dimethoxyphenyl)azepane-1-carboxamide
CID 93076688
(2S)-2-(4-chlorophenyl)-N-propan-2-ylpyrrolidine-1-carboxamide
CID 51694827
methyl 2-[(2R)-2-(4-chlorophenyl)pyrrolidin-1-yl]acetate
CID 42576017
3-[[2-(4-methoxyphenyl)azepane-1-carbonyl]amino]propanoic acid
CID 122019457
2-(4-chlorophenyl)-N-[(4-fluoro-3-methylphenyl)methyl]pyrrolidine-1-carboxamide
CID 112834890
1-[2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 119721619
(2S)-2-amino-1-[2-(4-chlorophenyl)azepan-1-yl]propan-1-one
CID 119328712
(2R)-2-(4-chlorophenyl)-N-(3,5-dimethoxyphenyl)pyrrolidine-1-carboxamide
CID 51856535

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(4-chlorophenyl)azepane-1-carbonyl]amino]acetate?
The IUPAC name of methyl 2-[[2-(4-chlorophenyl)azepane-1-carbonyl]amino]acetate (CID 50947815) is methyl 2-[[2-(4-chlorophenyl)azepane-1-carbonyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-(4-chlorophenyl)azepane-1-carbonyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-(4-chlorophenyl)azepane-1-carbonyl]amino]acetate is COC(=O)CNC(=O)N1CCCCCC1c1ccc(Cl)cc1.
What is the InChIKey of methyl 2-[[2-(4-chlorophenyl)azepane-1-carbonyl]amino]acetate?
The InChIKey is NDNRTSPCWOXWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O3/c1-22-15(20)11-18-16(21)19-10-4-2-3-5-14(19)12-6-8-13(17)9-7-12/h6-9,14H,2-5,10-11H2,1H3,(H,18,21).
What are the key properties of methyl 2-[[2-(4-chlorophenyl)azepane-1-carbonyl]amino]acetate?
methyl 2-[[2-(4-chlorophenyl)azepane-1-carbonyl]amino]acetate has a molecular weight of 324.81 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(4-chlorophenyl)azepane-1-carbonyl]amino]acetate is sourced from PubChem (CID 50947815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).